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CAS 320-37-6 4-NITRO-2-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 320-37-6

4-NITRO-2-(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-137453
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 320-37-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Beijing Inquiry

320-37-6 / 4-nitro-2-(trifluoromethyl)benzoic acid

Standard CAS: 320-37-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
320-37-6
Multi CAS
No
Molecular Formula
C8F3H4NO4
Molecular Weight
235.120000
Exact Mass
235.009242
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey
BPCKZQCTLCTDST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.06
TPSA
80.44

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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